GENERAL INFO

Title: 000123433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -680.842959124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9937 -1.6918 0.1256 5.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5569 -80.3295 -80.5118 -14.6255 2.7723 -1.5588

JOB |

Energies

Energy Value Units
SCF Done: -680.842961231 Eh
Zero-point correction 0.136907 Eh
Thermal correction to Energy 0.148236 Eh
Thermal correction to Enthalpy 0.149180 Eh
Thermal correction to Gibbs Free Energy 0.098618 Eh
Sum of electronic and zero-point Energies -680.706054 Eh
Sum of electronic and thermal Energies -680.694725 Eh
Sum of electronic and thermal Enthalpies -680.693781 Eh
Sum of electronic and thermal Free Energies -680.744344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9621 1.7865 0.0187 5.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4981 -80.1555 -81.1386 -14.6698 -0.0077 0.0859

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